Hi,
index files contain groups of atoms represented by their atom number. Just
check an index file how it is constructed. By default, there are several
groups (System, Protein, Protein-H, etc.).
So if you want to work with a range of residues (e.g. 1-300) just create a new
group and copy the at
Berk Hess wrote:
You don't specity what you want exactly.
make_ndx can select residue on number and name, can select multiple residues
with one command and can select residue sequences.
make_ndx can also select chains, if the input is a pdb or tpr file.
Berk.
Or they can do it by hand if they
You don't specity what you want exactly.
make_ndx can select residue on number and name, can select multiple residues
with one command and can select residue sequences.
make_ndx can also select chains, if the input is a pdb or tpr file.
Berk.
>
> Hello,
>
> I want to select 300 residues out o
"to select and copy the indices from an existing index-file to create a new
group"
I am sorry I did not understand the meaning of the above ? I will have the
first atom number and the last atom number, and then ? How do I copy the
indices ...
On Fri, Feb 22, 2008 at 10:58 AM, Bjoern Windshuegel <
Hi,
I assume you want to select a range of residues, not some scattered amino
acids..
So just check from your gro-file the atom numbers of begin and end of the
region you need and use the information to select and copy the indices from
an existing index-file to create a new group.
Best regard
Hello,
I want to select 300 residues out of my 1000 residue protein and make an
index out of it. make_ndx does not seem to have a simple method to do this.
These are all residues in the same chain. How does one do this ?
Sincerely
-Maria
--
Maria G.
Technical University of Denmark
Copenhagen
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